CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11115 (9035)

Formula C₁₃H₁₀N₂O₃S

MW 274.29

InChIKey UVCJGUGAGLDPAA-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 3.5574

PSA 91.43

MR 71.3885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.044

PM7_Total_Energy_ev -3165.92182

PM7_Electronic_Energy_ev -19439.10998

PM7_Dipole_Debye 6.16712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 274.74

PM7_COSMO_Volue_cubic_ang 291.3

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.3495

PM7_Electronigativity_ev 5.3495

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.4852210753866766

OPENEYE_Name 2-phenyl-3~{H}-benzimidazole-5-sulfonic acid

SMILES c1ccc(cc1)c2nc3ccc(cc3[nH]2)S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1

InChI 1/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)/f/h15-16H

InChI_3D 1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,16,17,18,19/E:(2,3)(4,5)(16,17,18)/F:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,18,16,17,19/E:(2,3)(4,5)(17,18)/CRV:19.6/rA:29nCCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10d13;s11s13;;;;s12d16d17s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;/rC:6.2962,.5024,0;5.7988,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;.868,-.4979,0;;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,1.7923,0;-2.1672,1.7495,0;

Duplicates DB11115

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11115.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11115.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11115.sdf

Formula	C₁₃H₁₀N₂O₃S
MW	274.29
InChIKey	UVCJGUGAGLDPAA-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	3.5574
PSA	91.43
MR	71.3885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.044
PM7_Total_Energy_ev	-3165.92182
PM7_Electronic_Energy_ev	-19439.10998
PM7_Dipole_Debye	6.16712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	274.74
PM7_COSMO_Volue_cubic_ang	291.3
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.3495
PM7_Electronigativity_ev	5.3495
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.4852210753866766
OPENEYE_Name	2-phenyl-3~{H}-benzimidazole-5-sulfonic acid
SMILES	c1ccc(cc1)c2nc3ccc(cc3[nH]2)S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)c1ccc2c(c1)[nH]c(n2)c1ccccc1
InChI	1/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)/f/h15-16H
InChI_3D	1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,16,17,18,19/E:(2,3)(4,5)(16,17,18)/F:1,2,3,4,5,7,6,8,9,12,10,11,13,14,15,18,16,17,19/E:(2,3)(4,5)(17,18)/CRV:19.6/rA:29nCCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s9;s10d13;s11s13;;;;s12d16d17s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;/rC:6.2962,.5024,0;5.7988,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;.868,-.4979,0;;.868,1.5137,0;4.2858,.5023,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;2.6938,-.3126,0;2.6938,1.3168,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-.8675,1.5033,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,1.7923,0;-2.1672,1.7495,0;
Duplicates	DB11115
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11115.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11115.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11115.sdf